HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 7.381 | 14.384 | 34.614 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 7.278 | 14.112 | 34.095 | 90.00 | 90.00 | 90.00 | -2465.582 eV | 0.80% | Download CIF |
| MACE-OFF | P212121 (19) | 7.300 | 14.404 | 34.380 | 90.00 | 90.00 | 90.00 | -306999.433 kJ/mol | 0.32% | Download CIF |
| UMA | P212121 (19) | 7.384 | 14.392 | 34.630 | 90.00 | 90.00 | 90.00 | -2458.662 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.253 | 14.154 | 34.013 | 90.00 | 90.00 | 90.00 | -2465.634 eV | 0.85% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.206 | 14.499 | 33.920 | 90.00 | 90.00 | 90.00 | -306999.668 kJ/mol | 0.86% | Download CIF |
| GAFF+UMA Best | P212121 (19) | 7.381 | 14.384 | 34.611 | 90.00 | 90.00 | 90.00 | -2458.594 eV | 0.00% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.